1-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione

• ChemBase ID: 231601
• Molecular Formular: C7H10N2O2S
• Molecular Mass: 186.2315
• Monoisotopic Mass: 186.04629857
• SMILES: C1(=S)N(C(=O)CC(=O)N1)CCC
• Canonical SMILES: CCCN1C(=O)CC(=O)NC1=S
• InChI: InChI=1S/C7H10N2O2S/c1-2-3-9-6(11)4-5(10)8-7(9)12/h2-4H2,1H3,(H,8,10,12)
• InChIKey: SBDVLHCTDDAYJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• IUPAC Traditional name: 1-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• Synonyms: 1-Propyl-2-thioxo-dihydro-pyrimidine-4,6-dione

Database IDs

• MDL Number: MFCD03976141
• PubChem SID: 164287511
• PubChem CID: 2423971

CALCULATED PROPERTIES

• Acid pKa: 4.249861
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.54693377
• LogD (pH = 7.4): -2.14164
• Log P: 0.72183293
• Molar Refractivity: 48.135 cm^3
• Polarizability: 18.78016 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 0.229

Product Information

• Purity: 95%